4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid

C9H16O4 — CID 174783969

IUPAC4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid
SMILESC=CCOC(C)(CC(C)O)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-13-9(3,8(11)12)6-7(2)10/h4,7,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyFXQHJYFCJIYXNW-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.80
Rot. Bonds6

About 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid

4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid (PubChem CID 174783969) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid
PubChem CID174783969
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid
SMILESC=CCOC(C)(CC(C)O)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-13-9(3,8(11)12)6-7(2)10/h4,7,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyFXQHJYFCJIYXNW-UHFFFAOYSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid?
The IUPAC name of 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid (CID 174783969) is 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid is C=CCOC(C)(CC(C)O)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid?
The InChIKey is FXQHJYFCJIYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-13-9(3,8(11)12)6-7(2)10/h4,7,10H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid?
4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-prop-2-enoxypentanoic acid is sourced from PubChem (CID 174783969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).